[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase ID: 854318
• Molecular Formular: C22H24N6OS
• Molecular Mass: 420.53056
• Monoisotopic Mass: 420.17323042
• SMILES: c1(nc2n(c1CNC(c1cn(nc1)c1ccccc1)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N6OS/c1-16(17-13-24-28(15-17)18-7-3-2-4-8-18)23-14-19-20(21(29)26-9-5-6-10-26)25-22-27(19)11-12-30-22/h2-4,7-8,11-13,15-16,23H,5-6,9-10,14H2,1H3
• InChIKey: CKNZEJMNSFSEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-phenyl-1H-pyrazol-4-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [1-(1-phenylpyrazol-4-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: 1-(1-phenyl-1H-pyrazol-4-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6895123
• LogD (pH = 7.4): 2.2806742
• Log P: 2.5881076
• Molar Refractivity: 130.0718 cm^3
• Polarizability: 45.166218 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -5.54
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 6